CID 3076725

9-thia-1,3,6,8-tetrazatricyclo(4.3.1.1(sup 3,8))undecane, 4,4-dimethyl-, 9,9-dioxide

Structural Information

Molecular Formula
C8H16N4O2S
SMILES
CC1(CN2CN3CN1CN(C2)S3(=O)=O)C
InChI
InChI=1S/C8H16N4O2S/c1-8(2)3-9-4-11-6-10(8)7-12(5-9)15(11,13)14/h3-7H2,1-2H3
InChIKey
BUJNIGVYJGIMGG-UHFFFAOYSA-N
Compound name
4,4-dimethyl-9lambda6-thia-1,3,6,8-tetrazatricyclo[4.3.1.13,8]undecane 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0994 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.106676 160.8
[M+Na]+ 255.088618 171.2
[M-H]- 231.092124 157.6
[M+NH4]+ 250.133223 180.4
[M+K]+ 271.062558 166.7
[M+H-H2O]+ 215.096660 155.4
[M+HCOO]- 277.097601 162.7
[M+CH3COO]- 291.113251 168.7
[M+Na-2H]- 253.074066 170.4
[M]+ 232.09885142 163.1
[M]- 232.09994858 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.